N-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(1H-pyrazol-4-yl)butanamide

• ChemBase编号: 823443
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: n1c(onc1CCC)C(NC(=O)CCCc1c[nH]nc1)C
• Canonical SMILES: CCCc1noc(n1)C(NC(=O)CCCc1c[nH]nc1)C
• InChI: InChI=1S/C14H21N5O2/c1-3-5-12-18-14(21-19-12)10(2)17-13(20)7-4-6-11-8-15-16-9-11/h8-10H,3-7H2,1-2H3,(H,15,16)(H,17,20)
• InChIKey: TYKLEDWLAVARQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(1H-pyrazol-4-yl)butanamide
• IUPAC传统名: N-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(1H-pyrazol-4-yl)butanamide
• 别名: N-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(1H-pyrazol-4-yl)butanamide

理论计算性质

JChem

• Acid pKa: 12.259677
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.02879
• LogD (pH = 7.4): 2.0289266
• Log P: 2.0289338
• 摩尔折射率: 79.8758 cm^3
• 极化性: 29.593018 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.78
• LOG S: -1.99
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 8